(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid

C13H26N2O3 — CID 120614783

IUPAC(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-7-8-10(13(17)18)14-12(16)11(9(2)3)15(4)5/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1
InChIKeyFHYUNLNGPRKKIL-WDEREUQCSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds8

About (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 120614783) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
PubChem CID120614783
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-7-8-10(13(17)18)14-12(16)11(9(2)3)15(4)5/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1
InChIKeyFHYUNLNGPRKKIL-WDEREUQCSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 119363456
2-(dimethylamino)-N-heptan-2-yl-3-methylbutanamide
CID 71878401
(2S)-2-(dimethylamino)-N-[(2R)-heptan-2-yl]-3-methylbutanamide
CID 97027520
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid (CID 120614783) is (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is FHYUNLNGPRKKIL-WDEREUQCSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-7-8-10(13(17)18)14-12(16)11(9(2)3)15(4)5/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid?
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 120614783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).